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Molecule
2-Nonyn-1-Ol
CAS: 5921-73-3 · C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5921-73-3
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
5921-73-3
SMILES
CCCCCCC#CCO
InChI Key
XERDOEKKHDALKJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2-6,9H2,1H3
Names and Synonyms
- 2-Nonyn-1-Ol Synonym
- 2-Nonyn-1-ol Synonym
- 1-Hydroxy-2-nonyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.878 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC#CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2-6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XERDOEKKHDALKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Nonyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9525000000000001 | RDKit |
| 1.9525 | RDKit | |
| Molar Refractivity | 43.62080000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 140.120115132 g/mol | RDKit |
| Boiling Point | 109-111 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 140.23 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
